Information card for entry 7101223

Structure parameters

• Chemical name: hexaferrocenylbenzene, benzene solvate
• Formula: C72 H60 Fe6
• Calculated formula: C72 H60 Fe6
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1c(c(c(c(c1[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]8[cH]7[cH]6[cH]51.c1ccccc1
• Title of publication: Hexaferrocenylbenzene
• Authors of publication: Peter Vollhardt; Andrew D. Bond; Philip W. Leonard; Ulrich J. Lorenz; Tatiana V. Timofeeva; Glenn D. Whitener; Andrey A. Yakovenko; Yong Yu
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 24
• a: 39.823 ± 0.0012 Å
• b: 11.4629 ± 0.0003 Å
• c: 22.8543 ± 0.0006 Å
• α: 90°
• β: 90.923 ± 0.001°
• γ: 90°
• Cell volume: 10431.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No